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CaGe2BiPt5

Alexandria ALEX

Alex-ID: agm005168207 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaGe2BiPt5
Alex-ID
agm005168207
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
193.69
ų
Cell a
4.0182
Å
Cell b
4.0182
Å
Cell c
11.9960
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaGe2BiPt5
Ca
1.00 · 11.1%
Ge
2.00 · 22.2%
Bi
1.00 · 11.1%
Pt
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
-0.4553
eV/atom
Corrected total energy
-49.6553
eV
Raw total energy
-49.6553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

CaGePt3 Ca3Ge11Pt23 Ca2Ge4Pt7 BiPt

Computed at

2023-01-21 06:04:06.281737

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005168207).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005168207
data_agm005168207
_cell_length_a     4.01825
_cell_length_b     4.01825
_cell_length_c     11.99600
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.69123
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.29903 1.00000
  Ge2 Ge 0.50000 0.50000 0.70097 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.50000 0.17680 1.00000
  Pt2 Pt 0.50000 0.00000 0.17680 1.00000
  Pt3 Pt 0.00000 0.50000 0.82320 1.00000
  Pt4 Pt 0.50000 0.00000 0.82320 1.00000
  Pt5 Pt 0.50000 0.50000 0.50000 1.00000
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